Starting phenix.real_space_refine on Sun Mar 10 14:16:10 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5m6s_3451/03_2024/5m6s_3451.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5m6s_3451/03_2024/5m6s_3451.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5m6s_3451/03_2024/5m6s_3451.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5m6s_3451/03_2024/5m6s_3451.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5m6s_3451/03_2024/5m6s_3451.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5m6s_3451/03_2024/5m6s_3451.pdb" } resolution = 4.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.000 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians S 1 5.16 5 C 498 2.51 5 N 147 2.21 5 O 154 1.98 5 H 793 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped None Time to flip residues: 0.00s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 1593 Number of models: 1 Model: "" Number of chains: 1 Chain: "A" Number of atoms: 1593 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 1593 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 1, 'TRANS': 96} Time building chain proxies: 1.38, per 1000 atoms: 0.87 Number of scatterers: 1593 At special positions: 0 Unit cell: (47.696, 70.46, 53.116, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 1 16.00 O 154 8.00 N 147 7.00 C 498 6.00 H 793 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 1.30 Conformation dependent library (CDL) restraints added in 170.9 milliseconds 192 Ramachandran restraints generated. 96 Oldfield, 0 Emsley, 96 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 184 Finding SS restraints... Secondary structure from input PDB file: 3 helices and 0 sheets defined 94.9% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.11 Creating SS restraints... Processing helix chain 'A' and resid 10 through 33 Processing helix chain 'A' and resid 37 through 77 removed outlier: 3.535A pdb=" N VAL A 42 " --> pdb=" O ASP A 38 " (cutoff:3.500A) removed outlier: 4.952A pdb=" N GLN A 43 " --> pdb=" O LEU A 39 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ALA A 58 " --> pdb=" O ALA A 54 " (cutoff:3.500A) Proline residue: A 61 - end of helix removed outlier: 3.607A pdb=" N VAL A 66 " --> pdb=" O ALA A 62 " (cutoff:3.500A) Processing helix chain 'A' and resid 80 through 107 removed outlier: 3.945A pdb=" N ILE A 84 " --> pdb=" O GLY A 80 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLN A 90 " --> pdb=" O GLN A 86 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N PHE A 91 " --> pdb=" O ARG A 87 " (cutoff:3.500A) 71 hydrogen bonds defined for protein. 213 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 0.52 Time building geometry restraints manager: 1.36 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.96 - 1.13: 793 1.13 - 1.30: 146 1.30 - 1.46: 295 1.46 - 1.63: 369 1.63 - 1.80: 2 Bond restraints: 1605 Sorted by residual: bond pdb=" NZ LYS A 71 " pdb=" HZ2 LYS A 71 " ideal model delta sigma weight residual 0.890 1.042 -0.152 2.00e-02 2.50e+03 5.79e+01 bond pdb=" CD1 TYR A 35 " pdb=" HD1 TYR A 35 " ideal model delta sigma weight residual 0.930 1.082 -0.152 2.00e-02 2.50e+03 5.79e+01 bond pdb=" NZ LYS A 47 " pdb=" HZ3 LYS A 47 " ideal model delta sigma weight residual 0.890 1.042 -0.152 2.00e-02 2.50e+03 5.76e+01 bond pdb=" CE1 HIS A 49 " pdb=" HE1 HIS A 49 " ideal model delta sigma weight residual 0.930 1.082 -0.152 2.00e-02 2.50e+03 5.75e+01 bond pdb=" CD2 HIS A 59 " pdb=" HD2 HIS A 59 " ideal model delta sigma weight residual 0.930 1.082 -0.152 2.00e-02 2.50e+03 5.75e+01 ... (remaining 1600 not shown) Histogram of bond angle deviations from ideal: 100.95 - 107.62: 40 107.62 - 114.29: 1925 114.29 - 120.96: 618 120.96 - 127.62: 313 127.62 - 134.29: 8 Bond angle restraints: 2904 Sorted by residual: angle pdb=" CA GLU A 60 " pdb=" C GLU A 60 " pdb=" N PRO A 61 " ideal model delta sigma weight residual 120.58 117.74 2.84 7.40e-01 1.83e+00 1.47e+01 angle pdb=" CD2 HIS A 49 " pdb=" NE2 HIS A 49 " pdb=" CE1 HIS A 49 " ideal model delta sigma weight residual 109.00 105.68 3.32 1.00e+00 1.00e+00 1.10e+01 angle pdb=" CD2 HIS A 10 " pdb=" NE2 HIS A 10 " pdb=" CE1 HIS A 10 " ideal model delta sigma weight residual 109.00 105.81 3.19 1.00e+00 1.00e+00 1.02e+01 angle pdb=" CD2 HIS A 94 " pdb=" NE2 HIS A 94 " pdb=" CE1 HIS A 94 " ideal model delta sigma weight residual 109.00 105.84 3.16 1.00e+00 1.00e+00 9.97e+00 angle pdb=" CD2 HIS A 59 " pdb=" NE2 HIS A 59 " pdb=" CE1 HIS A 59 " ideal model delta sigma weight residual 109.00 105.90 3.10 1.00e+00 1.00e+00 9.63e+00 ... (remaining 2899 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.43: 576 17.43 - 34.87: 64 34.87 - 52.30: 49 52.30 - 69.73: 35 69.73 - 87.16: 9 Dihedral angle restraints: 733 sinusoidal: 408 harmonic: 325 Sorted by residual: dihedral pdb=" CA ASP A 38 " pdb=" CB ASP A 38 " pdb=" CG ASP A 38 " pdb=" OD1 ASP A 38 " ideal model delta sinusoidal sigma weight residual -30.00 -86.45 56.45 1 2.00e+01 2.50e-03 1.07e+01 dihedral pdb=" CB GLU A 55 " pdb=" CG GLU A 55 " pdb=" CD GLU A 55 " pdb=" OE1 GLU A 55 " ideal model delta sinusoidal sigma weight residual 0.00 -84.34 84.34 1 3.00e+01 1.11e-03 9.62e+00 dihedral pdb=" N SER A 21 " pdb=" CA SER A 21 " pdb=" CB SER A 21 " pdb=" OG SER A 21 " ideal model delta sinusoidal sigma weight residual 180.00 120.43 59.57 3 1.50e+01 4.44e-03 9.48e+00 ... (remaining 730 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.027: 70 0.027 - 0.055: 28 0.055 - 0.082: 5 0.082 - 0.109: 6 0.109 - 0.136: 5 Chirality restraints: 114 Sorted by residual: chirality pdb=" CB THR A 78 " pdb=" CA THR A 78 " pdb=" OG1 THR A 78 " pdb=" CG2 THR A 78 " both_signs ideal model delta sigma weight residual False 2.55 2.42 0.14 2.00e-01 2.50e+01 4.64e-01 chirality pdb=" CB THR A 40 " pdb=" CA THR A 40 " pdb=" OG1 THR A 40 " pdb=" CG2 THR A 40 " both_signs ideal model delta sigma weight residual False 2.55 2.42 0.14 2.00e-01 2.50e+01 4.56e-01 chirality pdb=" CB THR A 69 " pdb=" CA THR A 69 " pdb=" OG1 THR A 69 " pdb=" CG2 THR A 69 " both_signs ideal model delta sigma weight residual False 2.55 2.42 0.13 2.00e-01 2.50e+01 4.50e-01 ... (remaining 111 not shown) Planarity restraints: 239 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP A 22 " 0.042 2.00e-02 2.50e+03 1.66e-02 1.10e+01 pdb=" CG TRP A 22 " 0.005 2.00e-02 2.50e+03 pdb=" CD1 TRP A 22 " -0.000 2.00e-02 2.50e+03 pdb=" CD2 TRP A 22 " -0.004 2.00e-02 2.50e+03 pdb=" NE1 TRP A 22 " -0.012 2.00e-02 2.50e+03 pdb=" CE2 TRP A 22 " -0.003 2.00e-02 2.50e+03 pdb=" CE3 TRP A 22 " -0.010 2.00e-02 2.50e+03 pdb=" CZ2 TRP A 22 " 0.005 2.00e-02 2.50e+03 pdb=" CZ3 TRP A 22 " -0.005 2.00e-02 2.50e+03 pdb=" CH2 TRP A 22 " 0.007 2.00e-02 2.50e+03 pdb=" HD1 TRP A 22 " -0.002 2.00e-02 2.50e+03 pdb=" HE1 TRP A 22 " -0.024 2.00e-02 2.50e+03 pdb=" HE3 TRP A 22 " -0.032 2.00e-02 2.50e+03 pdb=" HZ2 TRP A 22 " 0.017 2.00e-02 2.50e+03 pdb=" HZ3 TRP A 22 " -0.003 2.00e-02 2.50e+03 pdb=" HH2 TRP A 22 " 0.017 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE A 91 " 0.038 2.00e-02 2.50e+03 1.45e-02 6.29e+00 pdb=" CG PHE A 91 " -0.012 2.00e-02 2.50e+03 pdb=" CD1 PHE A 91 " -0.004 2.00e-02 2.50e+03 pdb=" CD2 PHE A 91 " -0.010 2.00e-02 2.50e+03 pdb=" CE1 PHE A 91 " -0.003 2.00e-02 2.50e+03 pdb=" CE2 PHE A 91 " 0.002 2.00e-02 2.50e+03 pdb=" CZ PHE A 91 " 0.005 2.00e-02 2.50e+03 pdb=" HD1 PHE A 91 " -0.013 2.00e-02 2.50e+03 pdb=" HD2 PHE A 91 " -0.021 2.00e-02 2.50e+03 pdb=" HE1 PHE A 91 " -0.000 2.00e-02 2.50e+03 pdb=" HE2 PHE A 91 " 0.008 2.00e-02 2.50e+03 pdb=" HZ PHE A 91 " 0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB HIS A 59 " 0.022 2.00e-02 2.50e+03 1.63e-02 6.01e+00 pdb=" CG HIS A 59 " -0.010 2.00e-02 2.50e+03 pdb=" ND1 HIS A 59 " -0.010 2.00e-02 2.50e+03 pdb=" CD2 HIS A 59 " -0.015 2.00e-02 2.50e+03 pdb=" CE1 HIS A 59 " -0.005 2.00e-02 2.50e+03 pdb=" NE2 HIS A 59 " -0.013 2.00e-02 2.50e+03 pdb=" HD1 HIS A 59 " -0.013 2.00e-02 2.50e+03 pdb=" HD2 HIS A 59 " 0.012 2.00e-02 2.50e+03 pdb=" HE1 HIS A 59 " 0.031 2.00e-02 2.50e+03 ... (remaining 236 not shown) Histogram of nonbonded interaction distances: 1.67 - 2.26: 301 2.26 - 2.84: 3480 2.84 - 3.43: 4715 3.43 - 4.01: 5616 4.01 - 4.60: 8212 Nonbonded interactions: 22324 Sorted by model distance: nonbonded pdb=" H SER A 74 " pdb=" HG SER A 74 " model vdw 1.672 2.100 nonbonded pdb=" HG2 GLU A 20 " pdb="HH22 ARG A 87 " model vdw 1.711 2.270 nonbonded pdb=" HG3 GLU A 83 " pdb=" H ILE A 84 " model vdw 1.718 2.270 nonbonded pdb=" HG3 LYS A 47 " pdb=" HZ1 LYS A 47 " model vdw 1.737 2.270 nonbonded pdb=" HZ3 LYS A 26 " pdb=" HB3 GLU A 55 " model vdw 1.760 2.270 ... (remaining 22319 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.540 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.030 Extract box with map and model: 10.190 Check model and map are aligned: 0.030 Set scattering table: 0.020 Process input model: 10.880 Find NCS groups from input model: 0.030 Set up NCS constraints: 0.000 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:3.320 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 27.040 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.0401 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.019 812 Z= 0.314 Angle : 0.844 3.332 1086 Z= 0.685 Chirality : 0.044 0.136 114 Planarity : 0.003 0.013 143 Dihedral : 27.969 87.164 315 Min Nonbonded Distance : 2.447 Molprobity Statistics. All-atom Clashscore : 23.24 Ramachandran Plot: Outliers : 3.12 % Allowed : 7.29 % Favored : 89.58 % Rotamer: Outliers : 44.05 % Allowed : 16.67 % Favored : 39.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -5.37 (0.56), residues: 96 helix: -2.89 (0.37), residues: 86 sheet: None (None), residues: 0 loop : -7.05 (0.56), residues: 10 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.005 TRP A 22 HIS 0.003 0.001 HIS A 59 PHE 0.022 0.004 PHE A 91 TYR 0.004 0.002 TYR A 35 ARG 0.001 0.000 ARG A 14 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 192 Ramachandran restraints generated. 96 Oldfield, 0 Emsley, 96 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 192 Ramachandran restraints generated. 96 Oldfield, 0 Emsley, 96 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 52 residues out of total 84 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 15 time to evaluate : 0.133 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 34 ASP cc_start: -0.1857 (OUTLIER) cc_final: -0.4899 (m-30) REVERT: A 37 ARG cc_start: 0.4156 (OUTLIER) cc_final: 0.2532 (mmp-170) REVERT: A 50 LYS cc_start: -0.4981 (OUTLIER) cc_final: -0.5938 (mtpp) REVERT: A 75 ASP cc_start: 0.0709 (OUTLIER) cc_final: 0.0448 (m-30) outliers start: 37 outliers final: 16 residues processed: 45 average time/residue: 0.4349 time to fit residues: 20.4270 Evaluate side-chains 30 residues out of total 84 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 10 time to evaluate : 0.134 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 9 random chunks: chunk 0 optimal weight: 8.9990 chunk 1 optimal weight: 7.9990 chunk 2 optimal weight: 6.9990 chunk 3 optimal weight: 5.9990 chunk 4 optimal weight: 8.9990 chunk 5 optimal weight: 10.0000 chunk 6 optimal weight: 6.9990 chunk 7 optimal weight: 7.9990 chunk 8 optimal weight: 5.9990 overall best weight: 6.4990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.0708 moved from start: 0.7655 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.031 812 Z= 0.263 Angle : 0.631 4.641 1086 Z= 0.355 Chirality : 0.031 0.121 114 Planarity : 0.005 0.028 143 Dihedral : 3.566 13.705 104 Min Nonbonded Distance : 2.244 Molprobity Statistics. All-atom Clashscore : 15.70 Ramachandran Plot: Outliers : 1.04 % Allowed : 8.33 % Favored : 90.62 % Rotamer: Outliers : 0.00 % Allowed : 1.19 % Favored : 98.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.01 (0.78), residues: 96 helix: 0.72 (0.49), residues: 87 sheet: None (None), residues: 0 loop : -6.96 (0.74), residues: 9 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.001 TRP A 22 HIS 0.001 0.001 HIS A 49 PHE 0.005 0.002 PHE A 13 TYR 0.005 0.002 TYR A 35 ARG 0.001 0.000 ARG A 46 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 192 Ramachandran restraints generated. 96 Oldfield, 0 Emsley, 96 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 192 Ramachandran restraints generated. 96 Oldfield, 0 Emsley, 96 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 11 residues out of total 84 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 11 time to evaluate : 0.134 Fit side-chains revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 11 average time/residue: 0.4766 time to fit residues: 5.6021 Evaluate side-chains 7 residues out of total 84 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 7 time to evaluate : 0.130 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 9 random chunks: chunk 0 optimal weight: 50.0000 chunk 1 optimal weight: 9.9990 chunk 2 optimal weight: 20.0000 chunk 3 optimal weight: 5.9990 chunk 4 optimal weight: 5.9990 chunk 5 optimal weight: 9.9990 chunk 6 optimal weight: 8.9990 chunk 7 optimal weight: 7.9990 chunk 8 optimal weight: 7.9990 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.0913 moved from start: 0.9786 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.023 812 Z= 0.237 Angle : 0.544 4.001 1086 Z= 0.306 Chirality : 0.030 0.104 114 Planarity : 0.004 0.030 143 Dihedral : 3.806 14.936 104 Min Nonbonded Distance : 2.171 Molprobity Statistics. All-atom Clashscore : 11.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.33 % Favored : 91.67 % Rotamer: Outliers : 0.00 % Allowed : 9.52 % Favored : 90.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.05 (0.83), residues: 96 helix: 1.49 (0.50), residues: 87 sheet: None (None), residues: 0 loop : -7.44 (0.58), residues: 9 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.001 TRP A 95 HIS 0.002 0.000 HIS A 49 PHE 0.006 0.002 PHE A 12 TYR 0.005 0.002 TYR A 35 ARG 0.002 0.001 ARG A 51 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 192 Ramachandran restraints generated. 96 Oldfield, 0 Emsley, 96 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 192 Ramachandran restraints generated. 96 Oldfield, 0 Emsley, 96 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 9 residues out of total 84 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 9 time to evaluate : 0.137 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 9 average time/residue: 0.5713 time to fit residues: 5.5037 Evaluate side-chains 7 residues out of total 84 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 7 time to evaluate : 0.133 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 9 random chunks: chunk 0 optimal weight: 50.0000 chunk 1 optimal weight: 30.0000 chunk 2 optimal weight: 7.9990 chunk 3 optimal weight: 3.9990 chunk 4 optimal weight: 8.9990 chunk 5 optimal weight: 10.0000 chunk 6 optimal weight: 4.9990 chunk 7 optimal weight: 6.9990 chunk 8 optimal weight: 1.9990 overall best weight: 4.4990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.0924 moved from start: 1.0302 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.015 812 Z= 0.162 Angle : 0.480 3.803 1086 Z= 0.270 Chirality : 0.029 0.124 114 Planarity : 0.003 0.015 143 Dihedral : 3.831 16.763 104 Min Nonbonded Distance : 2.102 Molprobity Statistics. All-atom Clashscore : 10.05 Ramachandran Plot: Outliers : 1.04 % Allowed : 6.25 % Favored : 92.71 % Rotamer: Outliers : 0.00 % Allowed : 1.19 % Favored : 98.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.74 (0.85), residues: 96 helix: 1.95 (0.52), residues: 87 sheet: None (None), residues: 0 loop : -7.32 (0.61), residues: 9 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.001 TRP A 95 HIS 0.002 0.001 HIS A 49 PHE 0.007 0.002 PHE A 13 TYR 0.003 0.002 TYR A 35 ARG 0.002 0.000 ARG A 87 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 192 Ramachandran restraints generated. 96 Oldfield, 0 Emsley, 96 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 192 Ramachandran restraints generated. 96 Oldfield, 0 Emsley, 96 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 8 residues out of total 84 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 8 time to evaluate : 0.122 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 8 average time/residue: 0.5959 time to fit residues: 5.0812 Evaluate side-chains 7 residues out of total 84 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 7 time to evaluate : 0.122 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 9 random chunks: chunk 0 optimal weight: 50.0000 chunk 1 optimal weight: 3.9990 chunk 2 optimal weight: 20.0000 chunk 3 optimal weight: 2.9990 chunk 4 optimal weight: 9.9990 chunk 5 optimal weight: 8.9990 chunk 6 optimal weight: 6.9990 chunk 7 optimal weight: 6.9990 chunk 8 optimal weight: 7.9990 overall best weight: 5.2490 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.0926 moved from start: 1.0930 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.017 812 Z= 0.163 Angle : 0.456 3.903 1086 Z= 0.258 Chirality : 0.027 0.109 114 Planarity : 0.003 0.013 143 Dihedral : 3.755 12.606 104 Min Nonbonded Distance : 2.020 Molprobity Statistics. All-atom Clashscore : 11.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.25 % Favored : 93.75 % Rotamer: Outliers : 0.00 % Allowed : 2.38 % Favored : 97.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.82 (0.87), residues: 96 helix: 2.00 (0.53), residues: 87 sheet: None (None), residues: 0 loop : -7.36 (0.56), residues: 9 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.000 TRP A 22 HIS 0.006 0.002 HIS A 49 PHE 0.005 0.001 PHE A 12 TYR 0.003 0.001 TYR A 35 ARG 0.002 0.001 ARG A 14 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 192 Ramachandran restraints generated. 96 Oldfield, 0 Emsley, 96 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 192 Ramachandran restraints generated. 96 Oldfield, 0 Emsley, 96 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 8 residues out of total 84 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 8 time to evaluate : 0.127 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 35 TYR cc_start: 0.5253 (m-10) cc_final: 0.3023 (t80) outliers start: 0 outliers final: 0 residues processed: 8 average time/residue: 0.6046 time to fit residues: 5.1625 Evaluate side-chains 7 residues out of total 84 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 7 time to evaluate : 0.126 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 9 random chunks: chunk 0 optimal weight: 50.0000 chunk 1 optimal weight: 30.0000 chunk 2 optimal weight: 5.9990 chunk 3 optimal weight: 6.9990 chunk 4 optimal weight: 3.9990 chunk 5 optimal weight: 8.9990 chunk 6 optimal weight: 8.9990 chunk 7 optimal weight: 6.9990 chunk 8 optimal weight: 2.9990 overall best weight: 4.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.0951 moved from start: 1.1178 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.015 812 Z= 0.144 Angle : 0.439 4.095 1086 Z= 0.247 Chirality : 0.026 0.105 114 Planarity : 0.002 0.013 143 Dihedral : 3.742 14.976 104 Min Nonbonded Distance : 1.996 Molprobity Statistics. All-atom Clashscore : 9.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.21 % Favored : 94.79 % Rotamer: Outliers : 0.00 % Allowed : 3.57 % Favored : 96.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.34 (0.89), residues: 96 helix: 2.33 (0.54), residues: 87 sheet: None (None), residues: 0 loop : -7.11 (0.60), residues: 9 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP A 22 HIS 0.002 0.001 HIS A 49 PHE 0.005 0.001 PHE A 13 TYR 0.003 0.001 TYR A 35 ARG 0.001 0.000 ARG A 46 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 192 Ramachandran restraints generated. 96 Oldfield, 0 Emsley, 96 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 192 Ramachandran restraints generated. 96 Oldfield, 0 Emsley, 96 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 7 residues out of total 84 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 7 time to evaluate : 0.120 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 7 average time/residue: 0.6756 time to fit residues: 5.0230 Evaluate side-chains 6 residues out of total 84 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 6 time to evaluate : 0.118 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 9 random chunks: chunk 0 optimal weight: 50.0000 chunk 1 optimal weight: 7.9990 chunk 2 optimal weight: 8.9990 chunk 3 optimal weight: 5.9990 chunk 4 optimal weight: 5.9990 chunk 5 optimal weight: 6.9990 chunk 6 optimal weight: 30.0000 chunk 7 optimal weight: 2.9990 chunk 8 optimal weight: 5.9990 overall best weight: 5.2490 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.0953 moved from start: 1.1906 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.018 812 Z= 0.154 Angle : 0.448 3.957 1086 Z= 0.251 Chirality : 0.027 0.107 114 Planarity : 0.003 0.017 143 Dihedral : 3.562 12.823 104 Min Nonbonded Distance : 1.945 Molprobity Statistics. All-atom Clashscore : 10.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.25 % Favored : 93.75 % Rotamer: Outliers : 0.00 % Allowed : 3.57 % Favored : 96.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.34 (0.85), residues: 96 helix: 2.31 (0.52), residues: 87 sheet: None (None), residues: 0 loop : -6.81 (0.62), residues: 9 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP A 95 HIS 0.001 0.001 HIS A 59 PHE 0.005 0.001 PHE A 13 TYR 0.003 0.001 TYR A 35 ARG 0.002 0.001 ARG A 46 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 192 Ramachandran restraints generated. 96 Oldfield, 0 Emsley, 96 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 192 Ramachandran restraints generated. 96 Oldfield, 0 Emsley, 96 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 7 residues out of total 84 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 7 time to evaluate : 0.135 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 35 TYR cc_start: 0.5434 (m-10) cc_final: 0.3445 (t80) outliers start: 0 outliers final: 0 residues processed: 7 average time/residue: 0.7199 time to fit residues: 5.3759 Evaluate side-chains 6 residues out of total 84 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 6 time to evaluate : 0.139 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 9 random chunks: chunk 0 optimal weight: 50.0000 chunk 1 optimal weight: 0.9980 chunk 2 optimal weight: 8.9990 chunk 3 optimal weight: 0.5980 chunk 4 optimal weight: 0.9980 chunk 5 optimal weight: 10.0000 chunk 6 optimal weight: 9.9990 chunk 7 optimal weight: 6.9990 chunk 8 optimal weight: 7.9990 overall best weight: 2.3983 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.0894 moved from start: 1.2102 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.012 812 Z= 0.119 Angle : 0.415 4.276 1086 Z= 0.230 Chirality : 0.026 0.103 114 Planarity : 0.002 0.012 143 Dihedral : 3.591 15.158 104 Min Nonbonded Distance : 1.980 Molprobity Statistics. All-atom Clashscore : 10.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.17 % Favored : 95.83 % Rotamer: Outliers : 0.00 % Allowed : 1.19 % Favored : 98.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.59 (0.87), residues: 96 helix: 2.46 (0.53), residues: 87 sheet: None (None), residues: 0 loop : -6.55 (0.69), residues: 9 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP A 22 HIS 0.001 0.000 HIS A 59 PHE 0.004 0.001 PHE A 13 TYR 0.002 0.001 TYR A 35 ARG 0.001 0.000 ARG A 87 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 192 Ramachandran restraints generated. 96 Oldfield, 0 Emsley, 96 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 192 Ramachandran restraints generated. 96 Oldfield, 0 Emsley, 96 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 8 residues out of total 84 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 8 time to evaluate : 0.117 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 35 TYR cc_start: 0.5474 (m-10) cc_final: 0.3602 (t80) outliers start: 0 outliers final: 0 residues processed: 8 average time/residue: 0.8414 time to fit residues: 7.0549 Evaluate side-chains 7 residues out of total 84 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 7 time to evaluate : 0.127 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 9 random chunks: chunk 0 optimal weight: 50.0000 chunk 1 optimal weight: 30.0000 chunk 2 optimal weight: 8.9990 chunk 3 optimal weight: 6.9990 chunk 4 optimal weight: 7.9990 chunk 5 optimal weight: 6.9990 chunk 6 optimal weight: 9.9990 chunk 7 optimal weight: 8.9990 chunk 8 optimal weight: 5.9990 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.0994 moved from start: 1.3257 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 812 Z= 0.186 Angle : 0.569 5.292 1086 Z= 0.310 Chirality : 0.029 0.107 114 Planarity : 0.006 0.061 143 Dihedral : 3.882 15.497 104 Min Nonbonded Distance : 1.940 Molprobity Statistics. All-atom Clashscore : 9.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.25 % Favored : 93.75 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.20 (0.84), residues: 96 helix: 2.18 (0.52), residues: 87 sheet: None (None), residues: 0 loop : -6.39 (0.71), residues: 9 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 95 HIS 0.002 0.001 HIS A 94 PHE 0.008 0.002 PHE A 13 TYR 0.004 0.002 TYR A 35 ARG 0.006 0.001 ARG A 87 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 192 Ramachandran restraints generated. 96 Oldfield, 0 Emsley, 96 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 192 Ramachandran restraints generated. 96 Oldfield, 0 Emsley, 96 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 7 residues out of total 84 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 7 time to evaluate : 0.095 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 7 average time/residue: 0.6945 time to fit residues: 5.0963 Evaluate side-chains 6 residues out of total 84 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 6 time to evaluate : 0.093 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 9 random chunks: chunk 0 optimal weight: 50.0000 chunk 1 optimal weight: 6.9990 chunk 2 optimal weight: 5.9990 chunk 3 optimal weight: 0.9980 chunk 4 optimal weight: 6.9990 chunk 5 optimal weight: 7.9990 chunk 6 optimal weight: 2.9990 chunk 7 optimal weight: 9.9990 chunk 8 optimal weight: 3.9990 overall best weight: 3.4988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.0951 moved from start: 1.3350 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.021 812 Z= 0.125 Angle : 0.478 4.778 1086 Z= 0.258 Chirality : 0.026 0.103 114 Planarity : 0.002 0.013 143 Dihedral : 3.783 16.593 104 Min Nonbonded Distance : 1.965 Molprobity Statistics. All-atom Clashscore : 10.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.25 % Favored : 93.75 % Rotamer: Outliers : 0.00 % Allowed : 1.19 % Favored : 98.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.37 (0.85), residues: 96 helix: 2.29 (0.52), residues: 87 sheet: None (None), residues: 0 loop : -6.33 (0.77), residues: 9 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP A 22 HIS 0.001 0.001 HIS A 59 PHE 0.005 0.001 PHE A 13 TYR 0.002 0.001 TYR A 35 ARG 0.003 0.001 ARG A 87 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 192 Ramachandran restraints generated. 96 Oldfield, 0 Emsley, 96 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 192 Ramachandran restraints generated. 96 Oldfield, 0 Emsley, 96 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 8 residues out of total 84 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 8 time to evaluate : 0.106 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 35 TYR cc_start: 0.5624 (m-10) cc_final: 0.3773 (t80) outliers start: 0 outliers final: 0 residues processed: 8 average time/residue: 0.7185 time to fit residues: 6.0516 Evaluate side-chains 7 residues out of total 84 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 7 time to evaluate : 0.165 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 9 random chunks: chunk 0 optimal weight: 50.0000 chunk 1 optimal weight: 5.9990 chunk 2 optimal weight: 7.9990 chunk 3 optimal weight: 5.9990 chunk 4 optimal weight: 5.9990 chunk 5 optimal weight: 8.9990 chunk 6 optimal weight: 5.9990 chunk 7 optimal weight: 10.0000 chunk 8 optimal weight: 3.9990 overall best weight: 5.4990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.5119 r_free = 0.5119 target = 0.285251 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.5011 r_free = 0.5011 target = 0.247829 restraints weight = 6440.209| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 15)----------------| | r_work = 0.5012 r_free = 0.5012 target = 0.247839 restraints weight = 6241.146| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 22)----------------| | r_work = 0.5012 r_free = 0.5012 target = 0.247838 restraints weight = 6237.965| |-----------------------------------------------------------------------------| r_work (final): 0.4984 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.0133 moved from start: 1.3703 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 812 Z= 0.158 Angle : 0.509 4.598 1086 Z= 0.278 Chirality : 0.028 0.107 114 Planarity : 0.002 0.010 143 Dihedral : 3.830 15.909 104 Min Nonbonded Distance : 1.962 Molprobity Statistics. All-atom Clashscore : 10.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.29 % Favored : 92.71 % Rotamer: Outliers : 0.00 % Allowed : 1.19 % Favored : 98.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.28 (0.86), residues: 96 helix: 2.23 (0.53), residues: 87 sheet: None (None), residues: 0 loop : -6.35 (0.79), residues: 9 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP A 95 HIS 0.002 0.001 HIS A 94 PHE 0.007 0.001 PHE A 13 TYR 0.002 0.001 TYR A 35 ARG 0.003 0.001 ARG A 87 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 877.94 seconds wall clock time: 16 minutes 32.79 seconds (992.79 seconds total)